CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103796_t1 (3907)

Formula C₁₆H₁₄N₂O

MW 250.3

InChIKey OSNOGJBNOXMXBJ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.8223

PSA 45.75

MR 76.7827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.38896

PM7_Total_Energy_ev -2821.80751

PM7_Electronic_Energy_ev -18981.54429

PM7_Dipole_Debye 4.40468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 283.01

PM7_COSMO_Volue_cubic_ang 304.72

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.726808449280533

OPENEYE_Name 2-benzyl-7-methyl-1~{H}-1,8-naphthyridin-4-one

SMILES c1ccc(cc1)Cc2cc(=O)c3ccc(nc3[nH]2)C

Canonical_SMILES Cc1ccc2c(n1)[nH]c(cc2=O)Cc1ccccc1

InChI 1/C16H14N2O/c1-11-7-8-14-15(19)10-13(18-16(14)17-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,17,18,19)/f/h18H

InChI_3D 1S/C16H14N2O/c1-11-7-8-14-15(19)10-13(18-16(14)17-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,17,18,19)

AuxInfo 1/1/N:15,1,2,3,5,6,7,4,16,8,12,10,13,9,11,14,17,18,19/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8s9;s7;d8;d9;s12;s10s13;d12s14;s13s14;d11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s18;/rC:6.9686,2.988,0;6.9661,1.988,0;6.1066,3.4952,0;.8707,-.4993,0;6.0929,1.4901,0;5.2335,2.9972,0;;3.4805,-.0073,0;1.7371,0,0;5.2222,1.9921,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7414,1.0089,0;-.8675,1.5063,0;4.3535,1.4968,0;.8707,1.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.4029,3.2357,0;7.3982,1.7363,0;6.11,3.9952,0;.8712,-.9993,0;6.0917,.9901,0;4.8025,3.2508,0;-.4326,-.2506,0;3.9121,-.2597,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;4.6012,1.0624,0;4.1058,1.9311,0;2.614,2.0125,0;

Duplicates CHEMBL103796_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103796_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103796_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103796_t1.sdf

Formula	C₁₆H₁₄N₂O
MW	250.3
InChIKey	OSNOGJBNOXMXBJ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.8223
PSA	45.75
MR	76.7827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.38896
PM7_Total_Energy_ev	-2821.80751
PM7_Electronic_Energy_ev	-18981.54429
PM7_Dipole_Debye	4.40468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	283.01
PM7_COSMO_Volue_cubic_ang	304.72
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.726808449280533
OPENEYE_Name	2-benzyl-7-methyl-1~{H}-1,8-naphthyridin-4-one
SMILES	c1ccc(cc1)Cc2cc(=O)c3ccc(nc3[nH]2)C
Canonical_SMILES	Cc1ccc2c(n1)[nH]c(cc2=O)Cc1ccccc1
InChI	1/C16H14N2O/c1-11-7-8-14-15(19)10-13(18-16(14)17-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,17,18,19)/f/h18H
InChI_3D	1S/C16H14N2O/c1-11-7-8-14-15(19)10-13(18-16(14)17-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,17,18,19)
AuxInfo	1/1/N:15,1,2,3,5,6,7,4,16,8,12,10,13,9,11,14,17,18,19/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8s9;s7;d8;d9;s12;s10s13;d12s14;s13s14;d11;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s18;/rC:6.9686,2.988,0;6.9661,1.988,0;6.1066,3.4952,0;.8707,-.4993,0;6.0929,1.4901,0;5.2335,2.9972,0;;3.4805,-.0073,0;1.7371,0,0;5.2222,1.9921,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7414,1.0089,0;-.8675,1.5063,0;4.3535,1.4968,0;.8707,1.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.4029,3.2357,0;7.3982,1.7363,0;6.11,3.9952,0;.8712,-.9993,0;6.0917,.9901,0;4.8025,3.2508,0;-.4326,-.2506,0;3.9121,-.2597,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;4.6012,1.0624,0;4.1058,1.9311,0;2.614,2.0125,0;
Duplicates	CHEMBL103796_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103796_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103796_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103796_t1.sdf